GENERAL INFO
| Title: | /AsqJ_cluster_models cluster_TS-2a_OH |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/470 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Wojdyła, Zuzanna |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Spin
S^2
S**2 before annihilation = 6.6967Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0547 | -11.3037 | -3.1584 | 11.7840 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -344.9102 | -1094.5464 | -448.4124 | -453.1998 | -167.6107 | -468.5265 |
JOB |
Energies
Spin
S^2
S**2 before annihilation = 6.6967Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3649 | -12.5068 | -2.4481 | 12.9618 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -442.0925 | -1185.8099 | -403.9259 | -548.5172 | -182.2927 | -480.3683 |
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